4-butoxy-1,1,1-trifluorobut-3-en-2-one

C8H11F3O2 — CID 2782641

IUPAC4-butoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCCCOC=CC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyJMCLSTURONLRIB-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds5

About 4-butoxy-1,1,1-trifluorobut-3-en-2-one

4-butoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2782641) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 4-butoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-butoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID2782641
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name4-butoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCCCOC=CC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3
InChIKeyJMCLSTURONLRIB-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-butoxy-1,1,1-trifluorobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-butoxy-1,1,1-trifluorobut-3-en-2-one (CID 2782641) is 4-butoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-butoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-butoxy-1,1,1-trifluorobut-3-en-2-one is CCCCOC=CC(=O)C(F)(F)F.
What is the InChIKey of 4-butoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is JMCLSTURONLRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3.
What are the key properties of 4-butoxy-1,1,1-trifluorobut-3-en-2-one?
4-butoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 196.17 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2782641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).